tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate

C19H24F3N3O2 — CID 163399584

IUPACtert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2ccc(C#N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H24F3N3O2/c1-18(2,3)27-17(26)25-14-8-6-13(7-9-14)24-15-5-4-12(11-23)16(10-15)19(20,21)22/h4-5,10,13-14,24H,6-9H2,1-3H3,(H,25,26)
InChIKeyTZIBJAJRDVNLST-UHFFFAOYSA-N
MW383.41 g/mol
LogP4.82
Rot. Bonds3

About tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate

tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate (PubChem CID 163399584) has the molecular formula C19H24F3N3O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate
PubChem CID163399584
Molecular FormulaC19H24F3N3O2
Molecular Weight383.41 g/mol
Exact Mass383.18
IUPAC Nametert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2ccc(C#N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H24F3N3O2/c1-18(2,3)27-17(26)25-14-8-6-13(7-9-14)24-15-5-4-12(11-23)16(10-15)19(20,21)22/h4-5,10,13-14,24H,6-9H2,1-3H3,(H,25,26)
InChIKeyTZIBJAJRDVNLST-UHFFFAOYSA-N
XLogP4.82
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]-4-methoxybenzamide
CID 163399624
4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile
CID 43345818
4-[(3-methylsulfanylcyclopentyl)amino]-2-(trifluoromethyl)benzonitrile
CID 103704206
tert-butyl N-[4-(3-methylanilino)cyclohexyl]carbamate
CID 103715317
tert-butyl N-[4-(3-bromoanilino)cyclohexyl]carbamate
CID 103715349
N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]imidazo[1,2-a]pyridine-6-carboxamide;sulfane
CID 167579715
tert-butyl N-[4-(3-ethylanilino)cyclohexyl]carbamate
CID 103715367
4-(oxan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 63361800
tert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 71503698
tert-butyl N-[4-[3-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl]carbamate
CID 171775749
tert-butyl N-[4-[(3-chloro-5-cyano-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate
CID 86655104
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate (CID 163399584) is tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(Nc2ccc(C#N)c(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate?
The InChIKey is TZIBJAJRDVNLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O2/c1-18(2,3)27-17(26)25-14-8-6-13(7-9-14)24-15-5-4-12(11-23)16(10-15)19(20,21)22/h4-5,10,13-14,24H,6-9H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate?
tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate has a molecular weight of 383.41 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate is sourced from PubChem (CID 163399584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).