1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile

C11H17F3N2 — CID 64755329

IUPAC1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2/c1-8(2)16-10(7-15)5-3-9(4-6-10)11(12,13)14/h8-9,16H,3-6H2,1-2H3
InChIKeyMQWFZWKRASWFKQ-UHFFFAOYSA-N
MW234.26 g/mol
LogP3.00
Rot. Bonds2

About 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile

1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile (PubChem CID 64755329) has the molecular formula C11H17F3N2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile
PubChem CID64755329
Molecular FormulaC11H17F3N2
Molecular Weight234.26 g/mol
Exact Mass234.13
IUPAC Name1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2/c1-8(2)16-10(7-15)5-3-9(4-6-10)11(12,13)14/h8-9,16H,3-6H2,1-2H3
InChIKeyMQWFZWKRASWFKQ-UHFFFAOYSA-N
XLogP3.00
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile (CID 64755329) is 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile is CC(C)NC1(C#N)CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
The InChIKey is MQWFZWKRASWFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2/c1-8(2)16-10(7-15)5-3-9(4-6-10)11(12,13)14/h8-9,16H,3-6H2,1-2H3.
What are the key properties of 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile has a molecular weight of 234.26 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 64755329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).