N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2,5-difluoroaniline

C14H16BrF2N — CID 107611175

IUPACN-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2,5-difluoroaniline
SMILESFc1cc(NCC2CC3CCC2C3)c(F)cc1Br
InChIInChI=1S/C14H16BrF2N/c15-11-5-13(17)14(6-12(11)16)18-7-10-4-8-1-2-9(10)3-8/h5-6,8-10,18H,1-4,7H2
InChIKeyQAAJBUUKOQQKPA-UHFFFAOYSA-N
MW316.19 g/mol
LogP4.58
Rot. Bonds3

About N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2,5-difluoroaniline

N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2,5-difluoroaniline (PubChem CID 107611175) has the molecular formula C14H16BrF2N and a molecular weight of 316.19 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2,5-difluoroaniline.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2,5-difluoroaniline
PubChem CID107611175
Molecular FormulaC14H16BrF2N
Molecular Weight316.19 g/mol
Exact Mass315.04
IUPAC NameN-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2,5-difluoroaniline
SMILESFc1cc(NCC2CC3CCC2C3)c(F)cc1Br
InChIInChI=1S/C14H16BrF2N/c15-11-5-13(17)14(6-12(11)16)18-7-10-4-8-1-2-9(10)3-8/h5-6,8-10,18H,1-4,7H2
InChIKeyQAAJBUUKOQQKPA-UHFFFAOYSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2-fluoroaniline
CID 79554177
N-(2-bicyclo[2.2.1]heptanylmethyl)-2,4-difluoroaniline
CID 79554182
N-(2-bicyclo[2.2.1]heptanylmethyl)-2,5-difluoroaniline
CID 79554094
1-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107259258
4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-fluorobenzonitrile
CID 62733661
4-bromo-N-(cyclopentylmethyl)-2,5-difluoroaniline
CID 107609807
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2-chloroaniline
CID 79554670
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-4-fluoroaniline
CID 79554345
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2,6-dichloroaniline
CID 79554344
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-difluorophenyl)urea
CID 124922617
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylaniline
CID 79554012
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-methoxy-2-methylaniline
CID 79555117

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2,5-difluoroaniline?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2,5-difluoroaniline (CID 107611175) is N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2,5-difluoroaniline.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2,5-difluoroaniline?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2,5-difluoroaniline is Fc1cc(NCC2CC3CCC2C3)c(F)cc1Br.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2,5-difluoroaniline?
The InChIKey is QAAJBUUKOQQKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2N/c15-11-5-13(17)14(6-12(11)16)18-7-10-4-8-1-2-9(10)3-8/h5-6,8-10,18H,1-4,7H2.
What are the key properties of N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2,5-difluoroaniline?
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2,5-difluoroaniline has a molecular weight of 316.19 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2,5-difluoroaniline is sourced from PubChem (CID 107611175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).