(2S)-1-(2,2-dimethylpropylideneamino)-3-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]butan-2-amine

C18H33F3N2 — CID 137452305

IUPAC(2S)-1-(2,2-dimethylpropylideneamino)-3-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]butan-2-amine
SMILESCC(C)[C@@H](C/N=C/C(C)(C)C)NCC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C18H33F3N2/c1-13(2)16(11-22-12-17(3,4)5)23-10-14-6-8-15(9-7-14)18(19,20)21/h12-16,23H,6-11H2,1-5H3/b22-12+/t14?,15?,16-/m1/s1
InChIKeyNAHLPRALPNZUPW-IUYFCUFOSA-N
MW334.47 g/mol
LogP5.09
Rot. Bonds6

About (2S)-1-(2,2-dimethylpropylideneamino)-3-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]butan-2-amine

(2S)-1-(2,2-dimethylpropylideneamino)-3-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]butan-2-amine (PubChem CID 137452305) has the molecular formula C18H33F3N2 and a molecular weight of 334.47 g/mol. Its IUPAC name is (2S)-1-(2,2-dimethylpropylideneamino)-3-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-1-(2,2-dimethylpropylideneamino)-3-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]butan-2-amine
PubChem CID137452305
Molecular FormulaC18H33F3N2
Molecular Weight334.47 g/mol
Exact Mass334.26
IUPAC Name(2S)-1-(2,2-dimethylpropylideneamino)-3-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]butan-2-amine
SMILESCC(C)[C@@H](C/N=C/C(C)(C)C)NCC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C18H33F3N2/c1-13(2)16(11-22-12-17(3,4)5)23-10-14-6-8-15(9-7-14)18(19,20)21/h12-16,23H,6-11H2,1-5H3/b22-12+/t14?,15?,16-/m1/s1
InChIKeyNAHLPRALPNZUPW-IUYFCUFOSA-N
XLogP5.09
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,2-dimethylpropylideneamino)-3-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]butan-2-amine?
The IUPAC name of (2S)-1-(2,2-dimethylpropylideneamino)-3-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]butan-2-amine (CID 137452305) is (2S)-1-(2,2-dimethylpropylideneamino)-3-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]butan-2-amine.
What is the SMILES notation for (2S)-1-(2,2-dimethylpropylideneamino)-3-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]butan-2-amine?
The canonical SMILES for (2S)-1-(2,2-dimethylpropylideneamino)-3-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]butan-2-amine is CC(C)[C@@H](C/N=C/C(C)(C)C)NCC1CCC(C(F)(F)F)CC1.
What is the InChIKey of (2S)-1-(2,2-dimethylpropylideneamino)-3-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]butan-2-amine?
The InChIKey is NAHLPRALPNZUPW-IUYFCUFOSA-N. The full InChI is InChI=1S/C18H33F3N2/c1-13(2)16(11-22-12-17(3,4)5)23-10-14-6-8-15(9-7-14)18(19,20)21/h12-16,23H,6-11H2,1-5H3/b22-12+/t14?,15?,16-/m1/s1.
What are the key properties of (2S)-1-(2,2-dimethylpropylideneamino)-3-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]butan-2-amine?
(2S)-1-(2,2-dimethylpropylideneamino)-3-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]butan-2-amine has a molecular weight of 334.47 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,2-dimethylpropylideneamino)-3-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]butan-2-amine is sourced from PubChem (CID 137452305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).