phenyl N-pentan-3-yl-N-(2,2,2-trifluoroethyl)carbamate

C14H18F3NO2 — CID 64591515

IUPACphenyl N-pentan-3-yl-N-(2,2,2-trifluoroethyl)carbamate
SMILESCCC(CC)N(CC(F)(F)F)C(=O)Oc1ccccc1
InChIInChI=1S/C14H18F3NO2/c1-3-11(4-2)18(10-14(15,16)17)13(19)20-12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyXFQMQSFMCHSPHQ-UHFFFAOYSA-N
MW289.30 g/mol
LogP4.24
Rot. Bonds5

About phenyl N-pentan-3-yl-N-(2,2,2-trifluoroethyl)carbamate

phenyl N-pentan-3-yl-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 64591515) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is phenyl N-pentan-3-yl-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Namephenyl N-pentan-3-yl-N-(2,2,2-trifluoroethyl)carbamate
PubChem CID64591515
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Namephenyl N-pentan-3-yl-N-(2,2,2-trifluoroethyl)carbamate
SMILESCCC(CC)N(CC(F)(F)F)C(=O)Oc1ccccc1
InChIInChI=1S/C14H18F3NO2/c1-3-11(4-2)18(10-14(15,16)17)13(19)20-12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyXFQMQSFMCHSPHQ-UHFFFAOYSA-N
XLogP4.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl N-pentan-3-yl-N-(2,2,2-trifluoroethyl)carbamate
CID 64591828
2-[butan-2-yl(phenoxycarbonyl)amino]acetic acid
CID 54925597
[pentan-3-yl(phenoxycarbonyloxy)amino] phenyl carbonate
CID 88728629
phenyl N-(3-aminopropyl)-N-propan-2-ylcarbamate
CID 43137069
1-chloropentane;phenyl carbonochloridate;phenyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate
CID 158725276
phenyl N-ethoxy-N-[ethoxy(phenoxycarbonyl)amino]carbamate
CID 168878000
(E)-4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 54875345
phenyl N-methyl-N-[2-[methyl(phenoxycarbonyl)amino]ethyl]carbamate
CID 124926393
phenyl N-(1-cyanopropan-2-yl)-N-methylcarbamate
CID 63225006
N-methyl-2-phenoxy-N-(2,2,2-trifluoroethyl)propanamide
CID 78864188
6-fluoro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 63978005
phenyl 2,2-difluoro-2-methylsulfanylacetate
CID 101183893

Frequently Asked Questions

What is the IUPAC name of phenyl N-pentan-3-yl-N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of phenyl N-pentan-3-yl-N-(2,2,2-trifluoroethyl)carbamate (CID 64591515) is phenyl N-pentan-3-yl-N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for phenyl N-pentan-3-yl-N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for phenyl N-pentan-3-yl-N-(2,2,2-trifluoroethyl)carbamate is CCC(CC)N(CC(F)(F)F)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-pentan-3-yl-N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is XFQMQSFMCHSPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-3-11(4-2)18(10-14(15,16)17)13(19)20-12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3.
What are the key properties of phenyl N-pentan-3-yl-N-(2,2,2-trifluoroethyl)carbamate?
phenyl N-pentan-3-yl-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 289.30 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-pentan-3-yl-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 64591515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).