(3-fluorophenyl)methanamine;N-[(3-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride

C30H29ClF2N2O4 — CID 167669044

IUPAC(3-fluorophenyl)methanamine;N-[(3-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride
SMILESCOc1ccccc1C(=O)Cl.COc1ccccc1C(=O)NCc1cccc(F)c1.NCc1cccc(F)c1
InChIInChI=1S/C15H14FNO2.C8H7ClO2.C7H8FN/c1-19-14-8-3-2-7-13(14)15(18)17-10-11-5-4-6-12(16)9-11;1-11-7-5-3-2-4-6(7)8(9)10;8-7-3-1-2-6(4-7)5-9/h2-9H,10H2,1H3,(H,17,18);2-5H,1H3;1-4H,5,9H2
InChIKeyTVFJESKGKWPKRK-UHFFFAOYSA-N
MW555.02 g/mol
LogP6.12
Rot. Bonds7

About (3-fluorophenyl)methanamine;N-[(3-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride

(3-fluorophenyl)methanamine;N-[(3-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride (PubChem CID 167669044) has the molecular formula C30H29ClF2N2O4 and a molecular weight of 555.02 g/mol. Its IUPAC name is (3-fluorophenyl)methanamine;N-[(3-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride.

Molecular Properties

Compound Name(3-fluorophenyl)methanamine;N-[(3-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride
PubChem CID167669044
Molecular FormulaC30H29ClF2N2O4
Molecular Weight555.02 g/mol
Exact Mass554.18
IUPAC Name(3-fluorophenyl)methanamine;N-[(3-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride
SMILESCOc1ccccc1C(=O)Cl.COc1ccccc1C(=O)NCc1cccc(F)c1.NCc1cccc(F)c1
InChIInChI=1S/C15H14FNO2.C8H7ClO2.C7H8FN/c1-19-14-8-3-2-7-13(14)15(18)17-10-11-5-4-6-12(16)9-11;1-11-7-5-3-2-4-6(7)8(9)10;8-7-3-1-2-6(4-7)5-9/h2-9H,10H2,1H3,(H,17,18);2-5H,1H3;1-4H,5,9H2
InChIKeyTVFJESKGKWPKRK-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

(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride
CID 167534674
N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide
CID 62311612
N-[(3-fluorophenyl)methyl]-3,5-dimethoxy-4-methylbenzamide
CID 52570640
N-[(3-fluorophenyl)methyl]-2-iodobenzamide
CID 46447840
5-fluoro-N-[2-(3-fluorophenyl)ethyl]-2-methoxybenzamide
CID 31116362
4-chloro-N-[(3-chlorophenyl)methyl]-2-methoxybenzamide
CID 47449773
N-[(3-fluorophenyl)methyl]-2-hydroxy-3-methylbenzamide
CID 28889361
N-[(3-fluorophenyl)methyl]-3-hydroxy-2-methylbenzamide
CID 82795234
[2-(benzylcarbamoyl)phenyl] 3-fluorobenzenesulfonate
CID 32939786
N-[(3-aminophenyl)methyl]-4-chloro-2-methoxybenzamide
CID 62500246
5-fluoro-2-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 31069159
N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 46424831

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methanamine;N-[(3-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride?
The IUPAC name of (3-fluorophenyl)methanamine;N-[(3-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride (CID 167669044) is (3-fluorophenyl)methanamine;N-[(3-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride.
What is the SMILES notation for (3-fluorophenyl)methanamine;N-[(3-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride?
The canonical SMILES for (3-fluorophenyl)methanamine;N-[(3-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride is COc1ccccc1C(=O)Cl.COc1ccccc1C(=O)NCc1cccc(F)c1.NCc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)methanamine;N-[(3-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride?
The InChIKey is TVFJESKGKWPKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2.C8H7ClO2.C7H8FN/c1-19-14-8-3-2-7-13(14)15(18)17-10-11-5-4-6-12(16)9-11;1-11-7-5-3-2-4-6(7)8(9)10;8-7-3-1-2-6(4-7)5-9/h2-9H,10H2,1H3,(H,17,18);2-5H,1H3;1-4H,5,9H2.
What are the key properties of (3-fluorophenyl)methanamine;N-[(3-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride?
(3-fluorophenyl)methanamine;N-[(3-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 (3-fluorophenyl)methanamine;N-[(3-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride is sourced from PubChem (CID 167669044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).