1-N-[(3-bromophenyl)methyl]-2-(difluoromethyl)benzene-1,4-diamine

C14H13BrF2N2 — CID 63734257

IUPAC1-N-[(3-bromophenyl)methyl]-2-(difluoromethyl)benzene-1,4-diamine
SMILESNc1ccc(NCc2cccc(Br)c2)c(C(F)F)c1
InChIInChI=1S/C14H13BrF2N2/c15-10-3-1-2-9(6-10)8-19-13-5-4-11(18)7-12(13)14(16)17/h1-7,14,19H,8,18H2
InChIKeyCXHTWYURDGVTFL-UHFFFAOYSA-N
MW327.17 g/mol
LogP4.58
Rot. Bonds4

About 1-N-[(3-bromophenyl)methyl]-2-(difluoromethyl)benzene-1,4-diamine

1-N-[(3-bromophenyl)methyl]-2-(difluoromethyl)benzene-1,4-diamine (PubChem CID 63734257) has the molecular formula C14H13BrF2N2 and a molecular weight of 327.17 g/mol. Its IUPAC name is 1-N-[(3-bromophenyl)methyl]-2-(difluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(3-bromophenyl)methyl]-2-(difluoromethyl)benzene-1,4-diamine
PubChem CID63734257
Molecular FormulaC14H13BrF2N2
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name1-N-[(3-bromophenyl)methyl]-2-(difluoromethyl)benzene-1,4-diamine
SMILESNc1ccc(NCc2cccc(Br)c2)c(C(F)F)c1
InChIInChI=1S/C14H13BrF2N2/c15-10-3-1-2-9(6-10)8-19-13-5-4-11(18)7-12(13)14(16)17/h1-7,14,19H,8,18H2
InChIKeyCXHTWYURDGVTFL-UHFFFAOYSA-N
XLogP4.58
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(difluoromethyl)-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine
CID 63750057
5-N-[(3-bromophenyl)methyl]-1,3-benzothiazole-4,5-diamine
CID 61400869
2-N-[(3-bromophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine
CID 66101460
2-N-[(3-bromophenyl)methyl]-4-chloro-5-fluorobenzene-1,2-diamine
CID 114088952
5-bromo-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)aniline
CID 107286070
5-bromo-N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoroaniline
CID 115526124
2-amino-3-[(3-bromophenyl)methylamino]benzamide
CID 113332669
N-[(3-bromophenyl)methyl]-1-[4-(difluoromethyl)phenyl]methanamine
CID 115523883
1-N-(2,6-dichlorophenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 65469470
3-bromo-N-[(3-bromophenyl)methyl]-2-methylaniline
CID 107630044
2-bromo-4-[(3-bromophenyl)methylamino]-3-fluorobenzonitrile
CID 107533306
2-(difluoromethyl)-1-N-(2-methylbutan-2-yl)benzene-1,4-diamine
CID 63750242

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-bromophenyl)methyl]-2-(difluoromethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-[(3-bromophenyl)methyl]-2-(difluoromethyl)benzene-1,4-diamine (CID 63734257) is 1-N-[(3-bromophenyl)methyl]-2-(difluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-[(3-bromophenyl)methyl]-2-(difluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-[(3-bromophenyl)methyl]-2-(difluoromethyl)benzene-1,4-diamine is Nc1ccc(NCc2cccc(Br)c2)c(C(F)F)c1.
What is the InChIKey of 1-N-[(3-bromophenyl)methyl]-2-(difluoromethyl)benzene-1,4-diamine?
The InChIKey is CXHTWYURDGVTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2N2/c15-10-3-1-2-9(6-10)8-19-13-5-4-11(18)7-12(13)14(16)17/h1-7,14,19H,8,18H2.
What are the key properties of 1-N-[(3-bromophenyl)methyl]-2-(difluoromethyl)benzene-1,4-diamine?
1-N-[(3-bromophenyl)methyl]-2-(difluoromethyl)benzene-1,4-diamine has a molecular weight of 327.17 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-bromophenyl)methyl]-2-(difluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 63734257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).