(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride

C12H17Cl2F3N2O — CID 171208195

IUPAC(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
SMILESCl.NCCCC[C@@H](N)c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H16ClF3N2O.ClH/c13-9-7-8(10(18)3-1-2-6-17)4-5-11(9)19-12(14,15)16;/h4-5,7,10H,1-3,6,17-18H2;1H/t10-;/m1./s1
InChIKeyOHRLVRIMQLUTJZ-HNCPQSOCSA-N
MW333.18 g/mol
LogP3.79
Rot. Bonds6

About (1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride

(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride (PubChem CID 171208195) has the molecular formula C12H17Cl2F3N2O and a molecular weight of 333.18 g/mol. Its IUPAC name is (1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
PubChem CID171208195
Molecular FormulaC12H17Cl2F3N2O
Molecular Weight333.18 g/mol
Exact Mass332.07
IUPAC Name(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
SMILESCl.NCCCC[C@@H](N)c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H16ClF3N2O.ClH/c13-9-7-8(10(18)3-1-2-6-17)4-5-11(9)19-12(14,15)16;/h4-5,7,10H,1-3,6,17-18H2;1H/t10-;/m1./s1
InChIKeyOHRLVRIMQLUTJZ-HNCPQSOCSA-N
XLogP3.79
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride 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

(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-1-amine
CID 171208200
(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-1-amine
CID 171227782
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride
CID 171227886
(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171227788
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171242411
(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311761
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312474
(1R)-1-(3-chloro-4-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171204415
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-2-ol;hydrochloride
CID 171263537
(1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171201385
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine
CID 171227894
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171263517

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride?
The IUPAC name of (1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride (CID 171208195) is (1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride.
What is the SMILES notation for (1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride?
The canonical SMILES for (1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride is Cl.NCCCC[C@@H](N)c1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of (1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride?
The InChIKey is OHRLVRIMQLUTJZ-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H16ClF3N2O.ClH/c13-9-7-8(10(18)3-1-2-6-17)4-5-11(9)19-12(14,15)16;/h4-5,7,10H,1-3,6,17-18H2;1H/t10-;/m1./s1.
What are the key properties of (1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride?
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride has a molecular weight of 333.18 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride is sourced from PubChem (CID 171208195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).