(3S)-3-(2-chloro-4-fluorophenoxy)-N-methylhexan-1-amine

C13H19ClFNO — CID 11529020

IUPAC(3S)-3-(2-chloro-4-fluorophenoxy)-N-methylhexan-1-amine
SMILESCCC[C@@H](CCNC)Oc1ccc(F)cc1Cl
InChIInChI=1S/C13H19ClFNO/c1-3-4-11(7-8-16-2)17-13-6-5-10(15)9-12(13)14/h5-6,9,11,16H,3-4,7-8H2,1-2H3/t11-/m0/s1
InChIKeyPDIYHHJJWLLISD-NSHDSACASA-N
MW259.75 g/mol
LogP3.64
Rot. Bonds7

About (3S)-3-(2-chloro-4-fluorophenoxy)-N-methylhexan-1-amine

(3S)-3-(2-chloro-4-fluorophenoxy)-N-methylhexan-1-amine (PubChem CID 11529020) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is (3S)-3-(2-chloro-4-fluorophenoxy)-N-methylhexan-1-amine.

Molecular Properties

Compound Name(3S)-3-(2-chloro-4-fluorophenoxy)-N-methylhexan-1-amine
PubChem CID11529020
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name(3S)-3-(2-chloro-4-fluorophenoxy)-N-methylhexan-1-amine
SMILESCCC[C@@H](CCNC)Oc1ccc(F)cc1Cl
InChIInChI=1S/C13H19ClFNO/c1-3-4-11(7-8-16-2)17-13-6-5-10(15)9-12(13)14/h5-6,9,11,16H,3-4,7-8H2,1-2H3/t11-/m0/s1
InChIKeyPDIYHHJJWLLISD-NSHDSACASA-N
XLogP3.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-3-(2-chloro-4-fluorophenoxy)-N-methylhexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-(2,4-dichlorophenoxy)-N-methylhexan-1-amine;hydrochloride
CID 69456701
N-[2-(2-chloro-4-fluorophenoxy)propyl]pentan-2-amine
CID 62599082
3-(3,4-dichlorophenoxy)-N-methylhexan-1-amine
CID 69455739
(3R)-3-[2-chloro-3-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine
CID 11624379
(3S)-N-methyl-3-[2-(trifluoromethyl)phenoxy]hexan-1-amine
CID 11565843
2-(2-chloro-4-fluorophenoxy)-N-[2-(methylamino)ethyl]propanamide
CID 119504495
2-(2-chloro-4-fluorophenoxy)-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119434380
4-(2-chloro-4-fluorophenoxy)-N-ethylpentan-1-amine
CID 55078163
(3R)-N-methyl-3-naphthalen-2-yloxyhexan-1-amine;hydrochloride
CID 11609028
4-(2-chloro-4-fluorophenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 62451733
2-(2-chloro-5-fluorophenoxy)-N-methylethanamine;hydrochloride
CID 146675459
3-(2,4-dichlorophenoxy)-N-methyl-4-morpholin-4-ylbutan-1-amine
CID 69453911

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chloro-4-fluorophenoxy)-N-methylhexan-1-amine?
The IUPAC name of (3S)-3-(2-chloro-4-fluorophenoxy)-N-methylhexan-1-amine (CID 11529020) is (3S)-3-(2-chloro-4-fluorophenoxy)-N-methylhexan-1-amine.
What is the SMILES notation for (3S)-3-(2-chloro-4-fluorophenoxy)-N-methylhexan-1-amine?
The canonical SMILES for (3S)-3-(2-chloro-4-fluorophenoxy)-N-methylhexan-1-amine is CCC[C@@H](CCNC)Oc1ccc(F)cc1Cl.
What is the InChIKey of (3S)-3-(2-chloro-4-fluorophenoxy)-N-methylhexan-1-amine?
The InChIKey is PDIYHHJJWLLISD-NSHDSACASA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-3-4-11(7-8-16-2)17-13-6-5-10(15)9-12(13)14/h5-6,9,11,16H,3-4,7-8H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-3-(2-chloro-4-fluorophenoxy)-N-methylhexan-1-amine?
(3S)-3-(2-chloro-4-fluorophenoxy)-N-methylhexan-1-amine has a molecular weight of 259.75 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chloro-4-fluorophenoxy)-N-methylhexan-1-amine is sourced from PubChem (CID 11529020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).