(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]pentane-1,5-diamine

C12H16BrF3N2 — CID 171226710

IUPAC(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]pentane-1,5-diamine
SMILESNCCCC[C@H](N)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C12H16BrF3N2/c13-10-6-8(11(18)3-1-2-4-17)5-9(7-10)12(14,15)16/h5-7,11H,1-4,17-18H2/t11-/m0/s1
InChIKeyNLWGKHGDXYVEAM-NSHDSACASA-N
MW325.17 g/mol
LogP3.60
Rot. Bonds5

About (1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]pentane-1,5-diamine

(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]pentane-1,5-diamine (PubChem CID 171226710) has the molecular formula C12H16BrF3N2 and a molecular weight of 325.17 g/mol. Its IUPAC name is (1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]pentane-1,5-diamine.

Molecular Properties

Compound Name(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]pentane-1,5-diamine
PubChem CID171226710
Molecular FormulaC12H16BrF3N2
Molecular Weight325.17 g/mol
Exact Mass324.04
IUPAC Name(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]pentane-1,5-diamine
SMILESNCCCC[C@H](N)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C12H16BrF3N2/c13-10-6-8(11(18)3-1-2-4-17)5-9(7-10)12(14,15)16/h5-7,11H,1-4,17-18H2/t11-/m0/s1
InChIKeyNLWGKHGDXYVEAM-NSHDSACASA-N
XLogP3.60
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 53.60
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

(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171226723
(2S)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]ethanol
CID 66515645
4-amino-4-[3-bromo-5-(trifluoromethyl)phenyl]butanoic acid
CID 117116026
(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]pentane-1,5-diamine
CID 171227830
(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171208362
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171226978
(1S)-1-(3-bromo-5-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171223503
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 171218098
(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171235749
(1S)-1-[4-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171218575
(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol
CID 171263135
ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
CID 130177157

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]pentane-1,5-diamine?
The IUPAC name of (1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]pentane-1,5-diamine (CID 171226710) is (1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]pentane-1,5-diamine.
What is the SMILES notation for (1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]pentane-1,5-diamine?
The canonical SMILES for (1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]pentane-1,5-diamine is NCCCC[C@H](N)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of (1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]pentane-1,5-diamine?
The InChIKey is NLWGKHGDXYVEAM-NSHDSACASA-N. The full InChI is InChI=1S/C12H16BrF3N2/c13-10-6-8(11(18)3-1-2-4-17)5-9(7-10)12(14,15)16/h5-7,11H,1-4,17-18H2/t11-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]pentane-1,5-diamine?
(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]pentane-1,5-diamine has a molecular weight of 325.17 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]pentane-1,5-diamine is sourced from PubChem (CID 171226710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).