(1S)-1-(4-chloro-2-fluorophenyl)pentane-1,5-diamine

C11H16ClFN2 — CID 171222468

IUPAC(1S)-1-(4-chloro-2-fluorophenyl)pentane-1,5-diamine
SMILESNCCCC[C@H](N)c1ccc(Cl)cc1F
InChIInChI=1S/C11H16ClFN2/c12-8-4-5-9(10(13)7-8)11(15)3-1-2-6-14/h4-5,7,11H,1-3,6,14-15H2/t11-/m0/s1
InChIKeyOQNYVASLKVUYNZ-NSHDSACASA-N
MW230.71 g/mol
LogP2.61
Rot. Bonds5

About (1S)-1-(4-chloro-2-fluorophenyl)pentane-1,5-diamine

(1S)-1-(4-chloro-2-fluorophenyl)pentane-1,5-diamine (PubChem CID 171222468) has the molecular formula C11H16ClFN2 and a molecular weight of 230.71 g/mol. Its IUPAC name is (1S)-1-(4-chloro-2-fluorophenyl)pentane-1,5-diamine.

Molecular Properties

Compound Name(1S)-1-(4-chloro-2-fluorophenyl)pentane-1,5-diamine
PubChem CID171222468
Molecular FormulaC11H16ClFN2
Molecular Weight230.71 g/mol
Exact Mass230.10
IUPAC Name(1S)-1-(4-chloro-2-fluorophenyl)pentane-1,5-diamine
SMILESNCCCC[C@H](N)c1ccc(Cl)cc1F
InChIInChI=1S/C11H16ClFN2/c12-8-4-5-9(10(13)7-8)11(15)3-1-2-6-14/h4-5,7,11H,1-3,6,14-15H2/t11-/m0/s1
InChIKeyOQNYVASLKVUYNZ-NSHDSACASA-N
XLogP2.61
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.71
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(2,4-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171199026
(1R)-1-(4-chloro-2-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171222464
1-(5-chloro-2-fluorophenyl)butane-1,4-diamine
CID 116933749
(1R)-1-(2,5-dichlorophenyl)pentane-1,5-diamine
CID 171202730
(1R)-1-(2-chloro-4-fluorophenyl)pentane-1,5-diamine
CID 171204201
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171226925
(1R)-1-(4-chloro-2-fluorophenyl)propan-1-amine
CID 58878078
(1R)-1-(2-chloro-5-fluorophenyl)pentane-1,5-diamine
CID 171204613
(1S)-1-(2-chloro-5-fluorophenyl)pentane-1,5-diamine
CID 171224187
(1R)-1-(2,5-difluorophenyl)pentane-1,5-diamine
CID 171204239
(1S)-1-(2-chloro-5-fluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171224188
1-(4-chloro-2-fluorophenyl)-4-methylpent-4-en-1-amine
CID 114474679

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chloro-2-fluorophenyl)pentane-1,5-diamine?
The IUPAC name of (1S)-1-(4-chloro-2-fluorophenyl)pentane-1,5-diamine (CID 171222468) is (1S)-1-(4-chloro-2-fluorophenyl)pentane-1,5-diamine.
What is the SMILES notation for (1S)-1-(4-chloro-2-fluorophenyl)pentane-1,5-diamine?
The canonical SMILES for (1S)-1-(4-chloro-2-fluorophenyl)pentane-1,5-diamine is NCCCC[C@H](N)c1ccc(Cl)cc1F.
What is the InChIKey of (1S)-1-(4-chloro-2-fluorophenyl)pentane-1,5-diamine?
The InChIKey is OQNYVASLKVUYNZ-NSHDSACASA-N. The full InChI is InChI=1S/C11H16ClFN2/c12-8-4-5-9(10(13)7-8)11(15)3-1-2-6-14/h4-5,7,11H,1-3,6,14-15H2/t11-/m0/s1.
What are the key properties of (1S)-1-(4-chloro-2-fluorophenyl)pentane-1,5-diamine?
(1S)-1-(4-chloro-2-fluorophenyl)pentane-1,5-diamine has a molecular weight of 230.71 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chloro-2-fluorophenyl)pentane-1,5-diamine is sourced from PubChem (CID 171222468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).