tert-butyl N-[2-(chloromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate

C17H20ClF4NO2 — CID 173036141

IUPACtert-butyl N-[2-(chloromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate
SMILESCC(C(=CCl)CNC(=O)OC(C)(C)C)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H20ClF4NO2/c1-10(11-5-13(17(20,21)22)7-14(19)6-11)12(8-18)9-23-15(24)25-16(2,3)4/h5-8,10H,9H2,1-4H3,(H,23,24)
InChIKeyAHLNJNVRAQYWJJ-UHFFFAOYSA-N
MW381.80 g/mol
LogP5.60
Rot. Bonds4

About tert-butyl N-[2-(chloromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate

tert-butyl N-[2-(chloromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate (PubChem CID 173036141) has the molecular formula C17H20ClF4NO2 and a molecular weight of 381.80 g/mol. Its IUPAC name is tert-butyl N-[2-(chloromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(chloromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate
PubChem CID173036141
Molecular FormulaC17H20ClF4NO2
Molecular Weight381.80 g/mol
Exact Mass381.11
IUPAC Nametert-butyl N-[2-(chloromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate
SMILESCC(C(=CCl)CNC(=O)OC(C)(C)C)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H20ClF4NO2/c1-10(11-5-13(17(20,21)22)7-14(19)6-11)12(8-18)9-23-15(24)25-16(2,3)4/h5-8,10H,9H2,1-4H3,(H,23,24)
InChIKeyAHLNJNVRAQYWJJ-UHFFFAOYSA-N
XLogP5.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.80
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[(2Z)-2-(fluoromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate
CID 66982753
tert-butyl N-[2-(chloromethylidene)-3-(4-chlorophenyl)butyl]carbamate
CID 173036156
2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-propylacetamide
CID 115350528
tert-butyl N-[2-[1-(3,5-difluorophenyl)ethylamino]propyl]carbamate
CID 107248584
tert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate
CID 89199023
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
CID 52778261
tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate
CID 123415013
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(trifluoromethyl)benzoic acid
CID 170833058
methyl (3S)-3-chloro-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropanoate
CID 124563395
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305
(2R)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid
CID 172569176
tert-butyl N-[2-[2-fluoro-5-(trifluoromethyl)anilino]propyl]carbamate
CID 103389891

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(chloromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[2-(chloromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate (CID 173036141) is tert-butyl N-[2-(chloromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(chloromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(chloromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate is CC(C(=CCl)CNC(=O)OC(C)(C)C)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[2-(chloromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate?
The InChIKey is AHLNJNVRAQYWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF4NO2/c1-10(11-5-13(17(20,21)22)7-14(19)6-11)12(8-18)9-23-15(24)25-16(2,3)4/h5-8,10H,9H2,1-4H3,(H,23,24).
What are the key properties of tert-butyl N-[2-(chloromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate?
tert-butyl N-[2-(chloromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate has a molecular weight of 381.80 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(chloromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate is sourced from PubChem (CID 173036141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).