1-[(4-chloro-3-fluorophenyl)methyl]azepan-3-amine

C13H18ClFN2 — CID 70730342

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]azepan-3-amine
SMILESNC1CCCCN(Cc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C13H18ClFN2/c14-12-5-4-10(7-13(12)15)8-17-6-2-1-3-11(16)9-17/h4-5,7,11H,1-3,6,8-9,16H2
InChIKeyRAVIDAYMPBUBOB-UHFFFAOYSA-N
MW256.75 g/mol
LogP2.79
Rot. Bonds2

About 1-[(4-chloro-3-fluorophenyl)methyl]azepan-3-amine

1-[(4-chloro-3-fluorophenyl)methyl]azepan-3-amine (PubChem CID 70730342) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]azepan-3-amine.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]azepan-3-amine
PubChem CID70730342
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]azepan-3-amine
SMILESNC1CCCCN(Cc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C13H18ClFN2/c14-12-5-4-10(7-13(12)15)8-17-6-2-1-3-11(16)9-17/h4-5,7,11H,1-3,6,8-9,16H2
InChIKeyRAVIDAYMPBUBOB-UHFFFAOYSA-N
XLogP2.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 3627
4-chloro-N-cyclopentylbenzylamine
CID 834083
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CID 20437422
4-Chloro-N-pentylbenzenemethanamine
CID 2466110
[2-Amino-1-(2-Chlorophenyl)Ethyl]Dimethylamine
CID 3158580
4-Chlorobenzylpiperazine
CID 134826
N-((4-chlorophenyl)methyl)cyclopropanamine
CID 4719970
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane
CID 5393145
1-(2-(2-Chlorophenyl)-1-phenylethyl)-1,4-diazepane
CID 44414859
N-[(4-chlorophenyl)methyl]-N-cyclohexylazetidin-3-amine
CID 118713803
1-[(4-Chlorophenyl)methyl]azepane
CID 791184
SA 97 dihydrochloride
CID 16114

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]azepan-3-amine?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]azepan-3-amine (CID 70730342) is 1-[(4-chloro-3-fluorophenyl)methyl]azepan-3-amine.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]azepan-3-amine?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]azepan-3-amine is NC1CCCCN(Cc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]azepan-3-amine?
The InChIKey is RAVIDAYMPBUBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2/c14-12-5-4-10(7-13(12)15)8-17-6-2-1-3-11(16)9-17/h4-5,7,11H,1-3,6,8-9,16H2.
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]azepan-3-amine?
1-[(4-chloro-3-fluorophenyl)methyl]azepan-3-amine has a molecular weight of 256.75 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]azepan-3-amine is sourced from PubChem (CID 70730342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).