[2-(benzylamino)-5-fluoro-4-methoxyphenyl]-phenylmethanone;(2,5-difluoro-4-methoxyphenyl)-phenylmethanone;phenylmethanamine

C42H37F3N2O4 — CID 160605077

IUPAC[2-(benzylamino)-5-fluoro-4-methoxyphenyl]-phenylmethanone;(2,5-difluoro-4-methoxyphenyl)-phenylmethanone;phenylmethanamine
SMILESCOc1cc(F)c(C(=O)c2ccccc2)cc1F.COc1cc(NCc2ccccc2)c(C(=O)c2ccccc2)cc1F.NCc1ccccc1
InChIInChI=1S/C21H18FNO2.C14H10F2O2.C7H9N/c1-25-20-13-19(23-14-15-8-4-2-5-9-15)17(12-18(20)22)21(24)16-10-6-3-7-11-16;1-18-13-8-11(15)10(7-12(13)16)14(17)9-5-3-2-4-6-9;8-6-7-4-2-1-3-5-7/h2-13,23H,14H2,1H3;2-8H,1H3;1-5H,6,8H2
InChIKeyRETPBFCUSADDRL-UHFFFAOYSA-N
MW690.76 g/mol
LogP9.03
Rot. Bonds10

About [2-(benzylamino)-5-fluoro-4-methoxyphenyl]-phenylmethanone;(2,5-difluoro-4-methoxyphenyl)-phenylmethanone;phenylmethanamine

[2-(benzylamino)-5-fluoro-4-methoxyphenyl]-phenylmethanone;(2,5-difluoro-4-methoxyphenyl)-phenylmethanone;phenylmethanamine (PubChem CID 160605077) has the molecular formula C42H37F3N2O4 and a molecular weight of 690.76 g/mol. Its IUPAC name is [2-(benzylamino)-5-fluoro-4-methoxyphenyl]-phenylmethanone;(2,5-difluoro-4-methoxyphenyl)-phenylmethanone;phenylmethanamine.

Molecular Properties

Compound Name[2-(benzylamino)-5-fluoro-4-methoxyphenyl]-phenylmethanone;(2,5-difluoro-4-methoxyphenyl)-phenylmethanone;phenylmethanamine
PubChem CID160605077
Molecular FormulaC42H37F3N2O4
Molecular Weight690.76 g/mol
Exact Mass690.27
IUPAC Name[2-(benzylamino)-5-fluoro-4-methoxyphenyl]-phenylmethanone;(2,5-difluoro-4-methoxyphenyl)-phenylmethanone;phenylmethanamine
SMILESCOc1cc(F)c(C(=O)c2ccccc2)cc1F.COc1cc(NCc2ccccc2)c(C(=O)c2ccccc2)cc1F.NCc1ccccc1
InChIInChI=1S/C21H18FNO2.C14H10F2O2.C7H9N/c1-25-20-13-19(23-14-15-8-4-2-5-9-15)17(12-18(20)22)21(24)16-10-6-3-7-11-16;1-18-13-8-11(15)10(7-12(13)16)14(17)9-5-3-2-4-6-9;8-6-7-4-2-1-3-5-7/h2-13,23H,14H2,1H3;2-8H,1H3;1-5H,6,8H2
InChIKeyRETPBFCUSADDRL-UHFFFAOYSA-N
XLogP9.03
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.76
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258625
3-[(2-methoxyanilino)methyl]benzoic acid
CID 75357537
4-amino-1-(2,5-difluoro-4-methoxyphenyl)-2,2-dimethylbutan-1-one
CID 116916391
2-N-benzyl-4,5-dimethoxybenzene-1,2-diamine
CID 13230181
N-[[4-(aminomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide
CID 62920214
3-[(4-fluoro-3-methoxyanilino)methyl]benzamide
CID 114837601
[4,5-dimethoxy-2-(propan-2-ylamino)phenyl]-phenylmethanone
CID 154112052
N-benzyl-4,5-dimethoxy-2-methylaniline
CID 43230212
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
4,5-dimethoxy-2-(2-phenylethylamino)benzamide
CID 141146407
1-(2-fluoro-4,5-dimethoxyphenyl)-2-phenylethanone
CID 62866029
N-benzyl-2-methoxy-4-methylaniline
CID 54865649

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-5-fluoro-4-methoxyphenyl]-phenylmethanone;(2,5-difluoro-4-methoxyphenyl)-phenylmethanone;phenylmethanamine?
The IUPAC name of [2-(benzylamino)-5-fluoro-4-methoxyphenyl]-phenylmethanone;(2,5-difluoro-4-methoxyphenyl)-phenylmethanone;phenylmethanamine (CID 160605077) is [2-(benzylamino)-5-fluoro-4-methoxyphenyl]-phenylmethanone;(2,5-difluoro-4-methoxyphenyl)-phenylmethanone;phenylmethanamine.
What is the SMILES notation for [2-(benzylamino)-5-fluoro-4-methoxyphenyl]-phenylmethanone;(2,5-difluoro-4-methoxyphenyl)-phenylmethanone;phenylmethanamine?
The canonical SMILES for [2-(benzylamino)-5-fluoro-4-methoxyphenyl]-phenylmethanone;(2,5-difluoro-4-methoxyphenyl)-phenylmethanone;phenylmethanamine is COc1cc(F)c(C(=O)c2ccccc2)cc1F.COc1cc(NCc2ccccc2)c(C(=O)c2ccccc2)cc1F.NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-5-fluoro-4-methoxyphenyl]-phenylmethanone;(2,5-difluoro-4-methoxyphenyl)-phenylmethanone;phenylmethanamine?
The InChIKey is RETPBFCUSADDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO2.C14H10F2O2.C7H9N/c1-25-20-13-19(23-14-15-8-4-2-5-9-15)17(12-18(20)22)21(24)16-10-6-3-7-11-16;1-18-13-8-11(15)10(7-12(13)16)14(17)9-5-3-2-4-6-9;8-6-7-4-2-1-3-5-7/h2-13,23H,14H2,1H3;2-8H,1H3;1-5H,6,8H2.
What are the key properties of [2-(benzylamino)-5-fluoro-4-methoxyphenyl]-phenylmethanone;(2,5-difluoro-4-methoxyphenyl)-phenylmethanone;phenylmethanamine?
[2-(benzylamino)-5-fluoro-4-methoxyphenyl]-phenylmethanone;(2,5-difluoro-4-methoxyphenyl)-phenylmethanone;phenylmethanamine has a molecular weight of 690.76 g/mol, XLogP of 9.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-5-fluoro-4-methoxyphenyl]-phenylmethanone;(2,5-difluoro-4-methoxyphenyl)-phenylmethanone;phenylmethanamine is sourced from PubChem (CID 160605077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).