N-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2,2-trifluoroethanamine

C12H19ClF3N — CID 107489188

IUPACN-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CN(CCCl)CC1CC2CCC1C2
InChIInChI=1S/C12H19ClF3N/c13-3-4-17(8-12(14,15)16)7-11-6-9-1-2-10(11)5-9/h9-11H,1-8H2
InChIKeyXIYSLPSYMVLSGN-UHFFFAOYSA-N
MW269.74 g/mol
LogP3.53
Rot. Bonds5

About N-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2,2-trifluoroethanamine

N-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2,2-trifluoroethanamine (PubChem CID 107489188) has the molecular formula C12H19ClF3N and a molecular weight of 269.74 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2,2-trifluoroethanamine
PubChem CID107489188
Molecular FormulaC12H19ClF3N
Molecular Weight269.74 g/mol
Exact Mass269.12
IUPAC NameN-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CN(CCCl)CC1CC2CCC1C2
InChIInChI=1S/C12H19ClF3N/c13-3-4-17(8-12(14,15)16)7-11-6-9-1-2-10(11)5-9/h9-11H,1-8H2
InChIKeyXIYSLPSYMVLSGN-UHFFFAOYSA-N
XLogP3.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.74
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2-difluoroethanamine
CID 107488104
(1R,2S,4S)-2-(chloromethyl)bicyclo[2.2.1]heptane
CID 55301828
N'-(2-bicyclo[2.2.1]heptanylmethyl)-N'-methyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 55233639
2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanethiol
CID 88533788
2-[2-bicyclo[2.2.1]heptanylmethyl(cyclopentyl)amino]acetonitrile
CID 79552479
N'-(2-bicyclo[2.2.1]heptanylmethyl)-N'-propylpropane-1,3-diamine
CID 79554083
N'-(2-bicyclo[2.2.1]heptanylmethyl)-N-methyl-N'-propylethane-1,2-diamine
CID 79551627
2-(2-bicyclo[2.2.1]heptanyl)-N-(2-chloroethyl)-N-(2,2-difluoroethyl)acetamide
CID 107491317
(1S,2S,4S)-2-(bromomethyl)bicyclo[2.2.1]heptane
CID 12625652
(1S,2S,4R)-2-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane
CID 54589598
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-chloro-N-methylbut-2-en-1-amine
CID 77051245
1-N-(2-bicyclo[2.2.1]heptanylmethyl)-1-N,2,2,3-tetramethylbutane-1,3-diamine
CID 65267300

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2,2-trifluoroethanamine?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2,2-trifluoroethanamine (CID 107489188) is N-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2,2-trifluoroethanamine?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2,2-trifluoroethanamine is FC(F)(F)CN(CCCl)CC1CC2CCC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2,2-trifluoroethanamine?
The InChIKey is XIYSLPSYMVLSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClF3N/c13-3-4-17(8-12(14,15)16)7-11-6-9-1-2-10(11)5-9/h9-11H,1-8H2.
What are the key properties of N-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2,2-trifluoroethanamine?
N-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2,2-trifluoroethanamine has a molecular weight of 269.74 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 107489188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).