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

C12H20ClF2N — CID 107488104

IUPACN-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2-difluoroethanamine
SMILESFC(F)CN(CCCl)CC1CC2CCC1C2
InChIInChI=1S/C12H20ClF2N/c13-3-4-16(8-12(14)15)7-11-6-9-1-2-10(11)5-9/h9-12H,1-8H2
InChIKeyBIUKVQRCTAVDNB-UHFFFAOYSA-N
MW251.75 g/mol
LogP3.23
Rot. Bonds6

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

N-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2-difluoroethanamine (PubChem CID 107488104) has the molecular formula C12H20ClF2N and a molecular weight of 251.75 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2-difluoroethanamine
PubChem CID107488104
Molecular FormulaC12H20ClF2N
Molecular Weight251.75 g/mol
Exact Mass251.13
IUPAC NameN-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2-difluoroethanamine
SMILESFC(F)CN(CCCl)CC1CC2CCC1C2
InChIInChI=1S/C12H20ClF2N/c13-3-4-16(8-12(14)15)7-11-6-9-1-2-10(11)5-9/h9-12H,1-8H2
InChIKeyBIUKVQRCTAVDNB-UHFFFAOYSA-N
XLogP3.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.75
LogP ≤ 53.23
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)-2,2,2-trifluoroethanamine
CID 107489188
2-(2-bicyclo[2.2.1]heptanyl)-N-(2-chloroethyl)-N-(2,2-difluoroethyl)acetamide
CID 107491317
(1R,2S,4S)-2-(chloromethyl)bicyclo[2.2.1]heptane
CID 55301828
N'-(2-bicyclo[2.2.1]heptanylmethyl)-N-methyl-N'-propylethane-1,2-diamine
CID 79551627
2-[2-bicyclo[2.2.1]heptanylmethyl(2-methylpropyl)amino]acetic acid
CID 79558141
N'-(2-bicyclo[2.2.1]heptanylmethyl)-N'-propylpropane-1,3-diamine
CID 79554083
1-N-(2-bicyclo[2.2.1]heptanylmethyl)-1-N-methylpropane-1,2-diamine
CID 63681727
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-bromo-N-methylpropan-1-amine
CID 80667462
(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
2-[2-bicyclo[2.2.1]heptanylmethyl(cyclopentyl)amino]acetonitrile
CID 79552479
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-chloro-N-methylbut-2-en-1-amine
CID 77051245

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2-difluoroethanamine?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2-difluoroethanamine (CID 107488104) is N-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2-difluoroethanamine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2-difluoroethanamine?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2-difluoroethanamine is FC(F)CN(CCCl)CC1CC2CCC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2-difluoroethanamine?
The InChIKey is BIUKVQRCTAVDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClF2N/c13-3-4-16(8-12(14)15)7-11-6-9-1-2-10(11)5-9/h9-12H,1-8H2.
What are the key properties of N-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2-difluoroethanamine?
N-(2-bicyclo[2.2.1]heptanylmethyl)-N-(2-chloroethyl)-2,2-difluoroethanamine has a molecular weight of 251.75 g/mol, XLogP of 3.23, 6 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-difluoroethanamine is sourced from PubChem (CID 107488104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).