tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-(2,2-difluoroethyl)carbamate

C18H25ClF2N2O2 — CID 86622952

IUPACtert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-(2,2-difluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)c(CNC2CC2)c1)CC(F)F
InChIInChI=1S/C18H25ClF2N2O2/c1-18(2,3)25-17(24)23(11-16(20)21)10-12-4-7-15(19)13(8-12)9-22-14-5-6-14/h4,7-8,14,16,22H,5-6,9-11H2,1-3H3
InChIKeyMWVGSMCHBXJQQX-UHFFFAOYSA-N
MW374.86 g/mol
LogP4.59
Rot. Bonds7

About tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-(2,2-difluoroethyl)carbamate

tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-(2,2-difluoroethyl)carbamate (PubChem CID 86622952) has the molecular formula C18H25ClF2N2O2 and a molecular weight of 374.86 g/mol. Its IUPAC name is tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-(2,2-difluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-(2,2-difluoroethyl)carbamate
PubChem CID86622952
Molecular FormulaC18H25ClF2N2O2
Molecular Weight374.86 g/mol
Exact Mass374.16
IUPAC Nametert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-(2,2-difluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)c(CNC2CC2)c1)CC(F)F
InChIInChI=1S/C18H25ClF2N2O2/c1-18(2,3)25-17(24)23(11-16(20)21)10-12-4-7-15(19)13(8-12)9-22-14-5-6-14/h4,7-8,14,16,22H,5-6,9-11H2,1-3H3
InChIKeyMWVGSMCHBXJQQX-UHFFFAOYSA-N
XLogP4.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.86
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-(2,2-difluoroethyl)carbamate?
The IUPAC name of tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-(2,2-difluoroethyl)carbamate (CID 86622952) is tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-(2,2-difluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-(2,2-difluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-(2,2-difluoroethyl)carbamate is CC(C)(C)OC(=O)N(Cc1ccc(Cl)c(CNC2CC2)c1)CC(F)F.
What is the InChIKey of tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-(2,2-difluoroethyl)carbamate?
The InChIKey is MWVGSMCHBXJQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClF2N2O2/c1-18(2,3)25-17(24)23(11-16(20)21)10-12-4-7-15(19)13(8-12)9-22-14-5-6-14/h4,7-8,14,16,22H,5-6,9-11H2,1-3H3.
What are the key properties of tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-(2,2-difluoroethyl)carbamate?
tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-(2,2-difluoroethyl)carbamate has a molecular weight of 374.86 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 86622952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).