(3S)-3-[3-(trifluoromethoxy)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]methyl]butanamide

C16H17F6NO2 — CID 153423675

IUPAC(3S)-3-[3-(trifluoromethoxy)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]methyl]butanamide
SMILESC[C@H](c1cccc(OC(F)(F)F)c1)C(CC1(C(F)(F)F)CC1)C(N)=O
InChIInChI=1S/C16H17F6NO2/c1-9(10-3-2-4-11(7-10)25-16(20,21)22)12(13(23)24)8-14(5-6-14)15(17,18)19/h2-4,7,9,12H,5-6,8H2,1H3,(H2,23,24)/t9-,12?/m1/s1
InChIKeyXBIBBJWVCVKZJH-PKEIRNPWSA-N
MW369.31 g/mol
LogP4.52
Rot. Bonds6

About (3S)-3-[3-(trifluoromethoxy)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]methyl]butanamide

(3S)-3-[3-(trifluoromethoxy)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]methyl]butanamide (PubChem CID 153423675) has the molecular formula C16H17F6NO2 and a molecular weight of 369.31 g/mol. Its IUPAC name is (3S)-3-[3-(trifluoromethoxy)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]methyl]butanamide.

Molecular Properties

Compound Name(3S)-3-[3-(trifluoromethoxy)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]methyl]butanamide
PubChem CID153423675
Molecular FormulaC16H17F6NO2
Molecular Weight369.31 g/mol
Exact Mass369.12
IUPAC Name(3S)-3-[3-(trifluoromethoxy)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]methyl]butanamide
SMILESC[C@H](c1cccc(OC(F)(F)F)c1)C(CC1(C(F)(F)F)CC1)C(N)=O
InChIInChI=1S/C16H17F6NO2/c1-9(10-3-2-4-11(7-10)25-16(20,21)22)12(13(23)24)8-14(5-6-14)15(17,18)19/h2-4,7,9,12H,5-6,8H2,1H3,(H2,23,24)/t9-,12?/m1/s1
InChIKeyXBIBBJWVCVKZJH-PKEIRNPWSA-N
XLogP4.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-3-[3-(trifluoromethoxy)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]methyl]butanamide with MolForge

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Related Compounds

2-amino-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 107104709
2-amino-2,4-dimethyl-5-[3-(trifluoromethoxy)phenyl]hexanoic acid
CID 151295570
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
2-(cyclopropylmethylamino)-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 107104719
3-amino-3-[3-(trifluoromethoxy)phenyl]propanamide
CID 103694228
methyl 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
CID 107105204
ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104801
[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl] carbamate
CID 175211548
CID 153401064
CID 153401064
3-(ethylamino)-3-[3-(trifluoromethoxy)phenyl]propanamide
CID 107105283
2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid
CID 174512632

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(trifluoromethoxy)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]methyl]butanamide?
The IUPAC name of (3S)-3-[3-(trifluoromethoxy)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]methyl]butanamide (CID 153423675) is (3S)-3-[3-(trifluoromethoxy)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]methyl]butanamide.
What is the SMILES notation for (3S)-3-[3-(trifluoromethoxy)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]methyl]butanamide?
The canonical SMILES for (3S)-3-[3-(trifluoromethoxy)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]methyl]butanamide is C[C@H](c1cccc(OC(F)(F)F)c1)C(CC1(C(F)(F)F)CC1)C(N)=O.
What is the InChIKey of (3S)-3-[3-(trifluoromethoxy)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]methyl]butanamide?
The InChIKey is XBIBBJWVCVKZJH-PKEIRNPWSA-N. The full InChI is InChI=1S/C16H17F6NO2/c1-9(10-3-2-4-11(7-10)25-16(20,21)22)12(13(23)24)8-14(5-6-14)15(17,18)19/h2-4,7,9,12H,5-6,8H2,1H3,(H2,23,24)/t9-,12?/m1/s1.
What are the key properties of (3S)-3-[3-(trifluoromethoxy)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]methyl]butanamide?
(3S)-3-[3-(trifluoromethoxy)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]methyl]butanamide has a molecular weight of 369.31 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(trifluoromethoxy)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]methyl]butanamide is sourced from PubChem (CID 153423675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).