(1R,2S)-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

C16H15ClF4N2 — CID 67058369

IUPAC(1R,2S)-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESC[C@](N)(c1ccc(C(F)(F)F)cc1)[C@H](N)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H15ClF4N2/c1-15(23,10-3-5-11(6-4-10)16(19,20)21)14(22)9-2-7-12(17)13(18)8-9/h2-8,14H,22-23H2,1H3/t14-,15+/m1/s1
InChIKeyMHVASIWMKDMRPF-CABCVRRESA-N
MW346.76 g/mol
LogP4.37
Rot. Bonds3

About (1R,2S)-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

(1R,2S)-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 67058369) has the molecular formula C16H15ClF4N2 and a molecular weight of 346.76 g/mol. Its IUPAC name is (1R,2S)-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(1R,2S)-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID67058369
Molecular FormulaC16H15ClF4N2
Molecular Weight346.76 g/mol
Exact Mass346.09
IUPAC Name(1R,2S)-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESC[C@](N)(c1ccc(C(F)(F)F)cc1)[C@H](N)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H15ClF4N2/c1-15(23,10-3-5-11(6-4-10)16(19,20)21)14(22)9-2-7-12(17)13(18)8-9/h2-8,14H,22-23H2,1H3/t14-,15+/m1/s1
InChIKeyMHVASIWMKDMRPF-CABCVRRESA-N
XLogP4.37
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.76
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-4-(4-chlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 52514484
2-(4-Chlorophenyl)-1-phenylethan-1-amine--hydrogen chloride (1/1)
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[4-[2-Chloro-5-(trifluoromethyl)phenyl]phenyl]methanamine
CID 82039681
1,2-Bis(4-chlorophenyl)ethan-1-amine hydrochloride
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1,2-Bis(4-chlorophenyl)-1,2-ethanediamine
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[4-(4-Chlorophenyl)phenyl]methanamine
CID 1394623
[4-(4-Chlorophenyl)phenyl]methylamine hydrochloride
CID 17998851
(2-Chloro-4-fluorophenyl)(4-methylphenyl)methanamine
CID 43184900
(4-Chlorophenyl)(4-fluorophenyl)methanamine
CID 4455529
1-(4-Chloro-3-fluorophenyl)ethan-1-amine
CID 21934771
(4-Chlorophenyl)(3-fluorophenyl)methanamine
CID 24688612
(4-Chlorophenyl)(2-fluorophenyl)methanamine
CID 24689178

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (1R,2S)-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 67058369) is (1R,2S)-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (1R,2S)-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (1R,2S)-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is C[C@](N)(c1ccc(C(F)(F)F)cc1)[C@H](N)c1ccc(Cl)c(F)c1.
What is the InChIKey of (1R,2S)-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is MHVASIWMKDMRPF-CABCVRRESA-N. The full InChI is InChI=1S/C16H15ClF4N2/c1-15(23,10-3-5-11(6-4-10)16(19,20)21)14(22)9-2-7-12(17)13(18)8-9/h2-8,14H,22-23H2,1H3/t14-,15+/m1/s1.
What are the key properties of (1R,2S)-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(1R,2S)-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 346.76 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(4-chloro-3-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 67058369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).