tert-butyl N-[[3-(2,2-difluoroethenyl)phenyl]methyl]carbamate;[3-(2,2-difluoroethenyl)phenyl]methanamine

C23H26F4N2O2 — CID 175940431

IUPACtert-butyl N-[[3-(2,2-difluoroethenyl)phenyl]methyl]carbamate;[3-(2,2-difluoroethenyl)phenyl]methanamine
SMILESCC(C)(C)OC(=O)NCc1cccc(C=C(F)F)c1.NCc1cccc(C=C(F)F)c1
InChIInChI=1S/C14H17F2NO2.C9H9F2N/c1-14(2,3)19-13(18)17-9-11-6-4-5-10(7-11)8-12(15)16;10-9(11)5-7-2-1-3-8(4-7)6-12/h4-8H,9H2,1-3H3,(H,17,18);1-5H,6,12H2
InChIKeyNUENNPBBHOAYLR-UHFFFAOYSA-N
MW438.47 g/mol
LogP6.33
Rot. Bonds5

About tert-butyl N-[[3-(2,2-difluoroethenyl)phenyl]methyl]carbamate;[3-(2,2-difluoroethenyl)phenyl]methanamine

tert-butyl N-[[3-(2,2-difluoroethenyl)phenyl]methyl]carbamate;[3-(2,2-difluoroethenyl)phenyl]methanamine (PubChem CID 175940431) has the molecular formula C23H26F4N2O2 and a molecular weight of 438.47 g/mol. Its IUPAC name is tert-butyl N-[[3-(2,2-difluoroethenyl)phenyl]methyl]carbamate;[3-(2,2-difluoroethenyl)phenyl]methanamine.

Molecular Properties

Compound Nametert-butyl N-[[3-(2,2-difluoroethenyl)phenyl]methyl]carbamate;[3-(2,2-difluoroethenyl)phenyl]methanamine
PubChem CID175940431
Molecular FormulaC23H26F4N2O2
Molecular Weight438.47 g/mol
Exact Mass438.19
IUPAC Nametert-butyl N-[[3-(2,2-difluoroethenyl)phenyl]methyl]carbamate;[3-(2,2-difluoroethenyl)phenyl]methanamine
SMILESCC(C)(C)OC(=O)NCc1cccc(C=C(F)F)c1.NCc1cccc(C=C(F)F)c1
InChIInChI=1S/C14H17F2NO2.C9H9F2N/c1-14(2,3)19-13(18)17-9-11-6-4-5-10(7-11)8-12(15)16;10-9(11)5-7-2-1-3-8(4-7)6-12/h4-8H,9H2,1-3H3,(H,17,18);1-5H,6,12H2
InChIKeyNUENNPBBHOAYLR-UHFFFAOYSA-N
XLogP6.33
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[[3-(2,2-difluoroethenyl)phenyl]methyl]carbamate;[3-(2,2-difluoroethenyl)phenyl]methanamine with MolForge

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Related Compounds

tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
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ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate
CID 59362824
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate
CID 170797134
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]carbamate
CID 158824393
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl N-methylcarbamate
CID 23548893
tert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate
CID 169467521
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 21018889
tert-butyl N-[[3-[[[2-(methylamino)acetyl]amino]methyl]phenyl]methyl]carbamate
CID 174196710
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(2,2-difluoroethenyl)phenyl]methyl]carbamate;[3-(2,2-difluoroethenyl)phenyl]methanamine?
The IUPAC name of tert-butyl N-[[3-(2,2-difluoroethenyl)phenyl]methyl]carbamate;[3-(2,2-difluoroethenyl)phenyl]methanamine (CID 175940431) is tert-butyl N-[[3-(2,2-difluoroethenyl)phenyl]methyl]carbamate;[3-(2,2-difluoroethenyl)phenyl]methanamine.
What is the SMILES notation for tert-butyl N-[[3-(2,2-difluoroethenyl)phenyl]methyl]carbamate;[3-(2,2-difluoroethenyl)phenyl]methanamine?
The canonical SMILES for tert-butyl N-[[3-(2,2-difluoroethenyl)phenyl]methyl]carbamate;[3-(2,2-difluoroethenyl)phenyl]methanamine is CC(C)(C)OC(=O)NCc1cccc(C=C(F)F)c1.NCc1cccc(C=C(F)F)c1.
What is the InChIKey of tert-butyl N-[[3-(2,2-difluoroethenyl)phenyl]methyl]carbamate;[3-(2,2-difluoroethenyl)phenyl]methanamine?
The InChIKey is NUENNPBBHOAYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2.C9H9F2N/c1-14(2,3)19-13(18)17-9-11-6-4-5-10(7-11)8-12(15)16;10-9(11)5-7-2-1-3-8(4-7)6-12/h4-8H,9H2,1-3H3,(H,17,18);1-5H,6,12H2.
What are the key properties of tert-butyl N-[[3-(2,2-difluoroethenyl)phenyl]methyl]carbamate;[3-(2,2-difluoroethenyl)phenyl]methanamine?
tert-butyl N-[[3-(2,2-difluoroethenyl)phenyl]methyl]carbamate;[3-(2,2-difluoroethenyl)phenyl]methanamine has a molecular weight of 438.47 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(2,2-difluoroethenyl)phenyl]methyl]carbamate;[3-(2,2-difluoroethenyl)phenyl]methanamine is sourced from PubChem (CID 175940431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).