(1S,2S,4S)-2-N-cyclobutyl-2-N-methyl-1-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1,2-diamine

C15H27F3N2 — CID 134429457

IUPAC(1S,2S,4S)-2-N-cyclobutyl-2-N-methyl-1-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1,2-diamine
SMILESCC(C)N[C@H]1CC[C@H](C(F)(F)F)C[C@@H]1N(C)C1CCC1
InChIInChI=1S/C15H27F3N2/c1-10(2)19-13-8-7-11(15(16,17)18)9-14(13)20(3)12-5-4-6-12/h10-14,19H,4-9H2,1-3H3/t11-,13-,14-/m0/s1
InChIKeyQKRFZXBDTOYSFS-UBHSHLNASA-N
MW292.39 g/mol
LogP3.57
Rot. Bonds4

About (1S,2S,4S)-2-N-cyclobutyl-2-N-methyl-1-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1,2-diamine

(1S,2S,4S)-2-N-cyclobutyl-2-N-methyl-1-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1,2-diamine (PubChem CID 134429457) has the molecular formula C15H27F3N2 and a molecular weight of 292.39 g/mol. Its IUPAC name is (1S,2S,4S)-2-N-cyclobutyl-2-N-methyl-1-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Name(1S,2S,4S)-2-N-cyclobutyl-2-N-methyl-1-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1,2-diamine
PubChem CID134429457
Molecular FormulaC15H27F3N2
Molecular Weight292.39 g/mol
Exact Mass292.21
IUPAC Name(1S,2S,4S)-2-N-cyclobutyl-2-N-methyl-1-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1,2-diamine
SMILESCC(C)N[C@H]1CC[C@H](C(F)(F)F)C[C@@H]1N(C)C1CCC1
InChIInChI=1S/C15H27F3N2/c1-10(2)19-13-8-7-11(15(16,17)18)9-14(13)20(3)12-5-4-6-12/h10-14,19H,4-9H2,1-3H3/t11-,13-,14-/m0/s1
InChIKeyQKRFZXBDTOYSFS-UBHSHLNASA-N
XLogP3.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-N-cyclobutyl-2-N-methyl-1-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1,2-diamine?
The IUPAC name of (1S,2S,4S)-2-N-cyclobutyl-2-N-methyl-1-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1,2-diamine (CID 134429457) is (1S,2S,4S)-2-N-cyclobutyl-2-N-methyl-1-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1,2-diamine.
What is the SMILES notation for (1S,2S,4S)-2-N-cyclobutyl-2-N-methyl-1-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1,2-diamine?
The canonical SMILES for (1S,2S,4S)-2-N-cyclobutyl-2-N-methyl-1-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1,2-diamine is CC(C)N[C@H]1CC[C@H](C(F)(F)F)C[C@@H]1N(C)C1CCC1.
What is the InChIKey of (1S,2S,4S)-2-N-cyclobutyl-2-N-methyl-1-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1,2-diamine?
The InChIKey is QKRFZXBDTOYSFS-UBHSHLNASA-N. The full InChI is InChI=1S/C15H27F3N2/c1-10(2)19-13-8-7-11(15(16,17)18)9-14(13)20(3)12-5-4-6-12/h10-14,19H,4-9H2,1-3H3/t11-,13-,14-/m0/s1.
What are the key properties of (1S,2S,4S)-2-N-cyclobutyl-2-N-methyl-1-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1,2-diamine?
(1S,2S,4S)-2-N-cyclobutyl-2-N-methyl-1-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1,2-diamine has a molecular weight of 292.39 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-N-cyclobutyl-2-N-methyl-1-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 134429457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).