3-[(5-chloro-2-fluorophenyl)methyl]heptan-3-amine

C14H21ClFN — CID 103050992

IUPAC3-[(5-chloro-2-fluorophenyl)methyl]heptan-3-amine
SMILESCCCCC(N)(CC)Cc1cc(Cl)ccc1F
InChIInChI=1S/C14H21ClFN/c1-3-5-8-14(17,4-2)10-11-9-12(15)6-7-13(11)16/h6-7,9H,3-5,8,10,17H2,1-2H3
InChIKeyDDJRMENJRURSAR-UHFFFAOYSA-N
MW257.78 g/mol
LogP4.32
Rot. Bonds6

About 3-[(5-chloro-2-fluorophenyl)methyl]heptan-3-amine

3-[(5-chloro-2-fluorophenyl)methyl]heptan-3-amine (PubChem CID 103050992) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is 3-[(5-chloro-2-fluorophenyl)methyl]heptan-3-amine.

Molecular Properties

Compound Name3-[(5-chloro-2-fluorophenyl)methyl]heptan-3-amine
PubChem CID103050992
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC Name3-[(5-chloro-2-fluorophenyl)methyl]heptan-3-amine
SMILESCCCCC(N)(CC)Cc1cc(Cl)ccc1F
InChIInChI=1S/C14H21ClFN/c1-3-5-8-14(17,4-2)10-11-9-12(15)6-7-13(11)16/h6-7,9H,3-5,8,10,17H2,1-2H3
InChIKeyDDJRMENJRURSAR-UHFFFAOYSA-N
XLogP4.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(5-chloro-2-fluorophenyl)methyl]-2-ethyl-N-methylhexan-1-amine
CID 103049706
3-[(2-chloro-6-fluorophenyl)methyl]heptan-3-amine
CID 65020419
3-[(2,5-dimethylphenyl)methyl]heptan-3-amine
CID 65020366
2-(aminomethyl)-2-[(5-chloro-2-fluorophenyl)methyl]pentan-1-ol
CID 106506364
1-(5-chloro-2-fluorophenyl)-2-phenylpentan-2-amine
CID 103047860
1-(4-chloro-2-fluorophenyl)-2-(methoxymethyl)butan-2-amine
CID 114853514
2-[(5-chloro-2-methoxyphenyl)methyl]-2-ethylhexan-1-ol
CID 66059544
3-[(2-bromo-5-methoxyphenyl)methyl]heptan-3-amine
CID 65330931
2-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentanoic acid
CID 103047305
1-(5-chloro-2-fluorophenyl)-2-phenylpropan-2-amine
CID 103047839
3-ethylheptan-3-amine
CID 12708037
4-chloro-2-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1-fluorobenzene
CID 103051481

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-fluorophenyl)methyl]heptan-3-amine?
The IUPAC name of 3-[(5-chloro-2-fluorophenyl)methyl]heptan-3-amine (CID 103050992) is 3-[(5-chloro-2-fluorophenyl)methyl]heptan-3-amine.
What is the SMILES notation for 3-[(5-chloro-2-fluorophenyl)methyl]heptan-3-amine?
The canonical SMILES for 3-[(5-chloro-2-fluorophenyl)methyl]heptan-3-amine is CCCCC(N)(CC)Cc1cc(Cl)ccc1F.
What is the InChIKey of 3-[(5-chloro-2-fluorophenyl)methyl]heptan-3-amine?
The InChIKey is DDJRMENJRURSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-3-5-8-14(17,4-2)10-11-9-12(15)6-7-13(11)16/h6-7,9H,3-5,8,10,17H2,1-2H3.
What are the key properties of 3-[(5-chloro-2-fluorophenyl)methyl]heptan-3-amine?
3-[(5-chloro-2-fluorophenyl)methyl]heptan-3-amine has a molecular weight of 257.78 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-fluorophenyl)methyl]heptan-3-amine is sourced from PubChem (CID 103050992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).