3-[(2-chloro-6-fluorophenyl)methyl]heptan-3-amine

C14H21ClFN — CID 65020419

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]heptan-3-amine
SMILESCCCCC(N)(CC)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H21ClFN/c1-3-5-9-14(17,4-2)10-11-12(15)7-6-8-13(11)16/h6-8H,3-5,9-10,17H2,1-2H3
InChIKeyIAKFZQPUTCJXFS-UHFFFAOYSA-N
MW257.78 g/mol
LogP4.32
Rot. Bonds6

About 3-[(2-chloro-6-fluorophenyl)methyl]heptan-3-amine

3-[(2-chloro-6-fluorophenyl)methyl]heptan-3-amine (PubChem CID 65020419) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]heptan-3-amine.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]heptan-3-amine
PubChem CID65020419
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]heptan-3-amine
SMILESCCCCC(N)(CC)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H21ClFN/c1-3-5-9-14(17,4-2)10-11-12(15)7-6-8-13(11)16/h6-8H,3-5,9-10,17H2,1-2H3
InChIKeyIAKFZQPUTCJXFS-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

1-(2-chloro-6-fluorophenyl)-2-phenylpentan-2-amine
CID 63408457
3-[(2,6-difluorophenyl)methyl]pentan-3-amine
CID 114931229
2-[(2-chloro-6-fluorophenyl)methyl]-N,2-diethylhexan-1-amine
CID 63507037
3-[(5-chloro-2-fluorophenyl)methyl]heptan-3-amine
CID 103050992
1-(2,6-dichlorophenyl)-2-(2-fluorophenyl)butan-2-amine
CID 115996407
2-[(2-chloro-6-fluorophenyl)methyl]-2-propylpropane-1,3-diol
CID 79450730
4-(2-chloro-6-fluorophenyl)-2-methylbutan-2-amine
CID 82113720
1-(2-chloro-6-fluorophenyl)-2-(2,4-dichloro-5-fluorophenyl)propan-2-amine
CID 63408416
2-[(2-chloro-6-fluorophenyl)methyl]-2-phenylbutan-1-amine
CID 63523052
3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899828
3,3-bis[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione
CID 1488014
6-(2-chloro-6-fluorophenyl)hexan-3-amine
CID 64503216

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]heptan-3-amine?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]heptan-3-amine (CID 65020419) is 3-[(2-chloro-6-fluorophenyl)methyl]heptan-3-amine.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]heptan-3-amine?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]heptan-3-amine is CCCCC(N)(CC)Cc1c(F)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]heptan-3-amine?
The InChIKey is IAKFZQPUTCJXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-3-5-9-14(17,4-2)10-11-12(15)7-6-8-13(11)16/h6-8H,3-5,9-10,17H2,1-2H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]heptan-3-amine?
3-[(2-chloro-6-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-[(2-chloro-6-fluorophenyl)methyl]heptan-3-amine is sourced from PubChem (CID 65020419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).