(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride

C30H29ClF2N2O4 — CID 167534674

IUPAC(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride
SMILESCOc1ccccc1C(=O)Cl.COc1ccccc1C(=O)NCc1ccc(F)cc1.NCc1ccc(F)cc1
InChIInChI=1S/C15H14FNO2.C8H7ClO2.C7H8FN/c1-19-14-5-3-2-4-13(14)15(18)17-10-11-6-8-12(16)9-7-11;1-11-7-5-3-2-4-6(7)8(9)10;8-7-3-1-6(5-9)2-4-7/h2-9H,10H2,1H3,(H,17,18);2-5H,1H3;1-4H,5,9H2
InChIKeyAKLJBKCVKPPWLL-UHFFFAOYSA-N
MW555.02 g/mol
LogP6.12
Rot. Bonds7

About (4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride

(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride (PubChem CID 167534674) has the molecular formula C30H29ClF2N2O4 and a molecular weight of 555.02 g/mol. Its IUPAC name is (4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride.

Molecular Properties

Compound Name(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride
PubChem CID167534674
Molecular FormulaC30H29ClF2N2O4
Molecular Weight555.02 g/mol
Exact Mass554.18
IUPAC Name(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride
SMILESCOc1ccccc1C(=O)Cl.COc1ccccc1C(=O)NCc1ccc(F)cc1.NCc1ccc(F)cc1
InChIInChI=1S/C15H14FNO2.C8H7ClO2.C7H8FN/c1-19-14-5-3-2-4-13(14)15(18)17-10-11-6-8-12(16)9-7-11;1-11-7-5-3-2-4-6(7)8(9)10;8-7-3-1-6(5-9)2-4-7/h2-9H,10H2,1H3,(H,17,18);2-5H,1H3;1-4H,5,9H2
InChIKeyAKLJBKCVKPPWLL-UHFFFAOYSA-N
XLogP6.12
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.02
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-fluorophenyl)methanamine;N-[(3-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride
CID 167669044
N-[(4-fluorophenyl)methyl]-2,6-dimethoxybenzamide
CID 5216116
1-N,3-N-bis[(4-fluorophenyl)methyl]-4-methoxybenzene-1,3-dicarboxamide
CID 71761549
N-[(4-chlorophenyl)methyl]-2-hydroxy-3-methoxybenzamide
CID 11748334
2-methoxy-N-[(4-phenylmethoxyphenyl)methyl]benzamide
CID 46586786
2-methoxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]benzamide
CID 164945781
2-methoxybenzohydrazide
CID 24051
N-[(4-chlorophenyl)methyl]-2,3-dimethoxybenzamide
CID 912340
2-methoxy-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 17437691
N-[[4-(aminomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide
CID 62920214
N-benzyl-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]benzamide
CID 7981561
N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide
CID 62311612

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride?
The IUPAC name of (4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride (CID 167534674) is (4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride.
What is the SMILES notation for (4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride?
The canonical SMILES for (4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride is COc1ccccc1C(=O)Cl.COc1ccccc1C(=O)NCc1ccc(F)cc1.NCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride?
The InChIKey is AKLJBKCVKPPWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2.C8H7ClO2.C7H8FN/c1-19-14-5-3-2-4-13(14)15(18)17-10-11-6-8-12(16)9-7-11;1-11-7-5-3-2-4-6(7)8(9)10;8-7-3-1-6(5-9)2-4-7/h2-9H,10H2,1H3,(H,17,18);2-5H,1H3;1-4H,5,9H2.
What are the key properties of (4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride?
(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride has a molecular weight of 555.02 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride is sourced from PubChem (CID 167534674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).