(2-amino-4-fluorophenyl)-(4-methylazepan-1-yl)methanone

C14H19FN2O — CID 63627576

IUPAC(2-amino-4-fluorophenyl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc(F)cc2N)CC1
InChIInChI=1S/C14H19FN2O/c1-10-3-2-7-17(8-6-10)14(18)12-5-4-11(15)9-13(12)16/h4-5,9-10H,2-3,6-8,16H2,1H3
InChIKeyBBMLSKFHQLAPSV-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.67
Rot. Bonds1

About (2-amino-4-fluorophenyl)-(4-methylazepan-1-yl)methanone

(2-amino-4-fluorophenyl)-(4-methylazepan-1-yl)methanone (PubChem CID 63627576) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is (2-amino-4-fluorophenyl)-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-4-fluorophenyl)-(4-methylazepan-1-yl)methanone
PubChem CID63627576
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name(2-amino-4-fluorophenyl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc(F)cc2N)CC1
InChIInChI=1S/C14H19FN2O/c1-10-3-2-7-17(8-6-10)14(18)12-5-4-11(15)9-13(12)16/h4-5,9-10H,2-3,6-8,16H2,1H3
InChIKeyBBMLSKFHQLAPSV-UHFFFAOYSA-N
XLogP2.67
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-4-fluorophenyl)-(azocan-1-yl)methanone
CID 55139020
(2-amino-4-methoxyphenyl)-(4-methylazepan-1-yl)methanone
CID 115413263
1-[4-(2-amino-4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 62074859
(2,4-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 588075
(2-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 63110249
[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(4-methylpiperidin-1-yl)methanone
CID 60820899
(3-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone
CID 55247851
(5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride
CID 120626598
(2-amino-4-bromo-5-fluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 114278145
(2-amino-4-fluorophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 63110422
(2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone
CID 107988267
4-(2-amino-4-fluorobenzoyl)-N-ethylpiperazine-1-carboxamide
CID 63110197

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-fluorophenyl)-(4-methylazepan-1-yl)methanone?
The IUPAC name of (2-amino-4-fluorophenyl)-(4-methylazepan-1-yl)methanone (CID 63627576) is (2-amino-4-fluorophenyl)-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for (2-amino-4-fluorophenyl)-(4-methylazepan-1-yl)methanone?
The canonical SMILES for (2-amino-4-fluorophenyl)-(4-methylazepan-1-yl)methanone is CC1CCCN(C(=O)c2ccc(F)cc2N)CC1.
What is the InChIKey of (2-amino-4-fluorophenyl)-(4-methylazepan-1-yl)methanone?
The InChIKey is BBMLSKFHQLAPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-10-3-2-7-17(8-6-10)14(18)12-5-4-11(15)9-13(12)16/h4-5,9-10H,2-3,6-8,16H2,1H3.
What are the key properties of (2-amino-4-fluorophenyl)-(4-methylazepan-1-yl)methanone?
(2-amino-4-fluorophenyl)-(4-methylazepan-1-yl)methanone has a molecular weight of 250.32 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-fluorophenyl)-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 63627576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).